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#$Date: 2021-06-01 12:44:07 +0300 (Tue, 01 Jun 2021) $
#$Revision: 265653 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/30/1563048.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1563048
loop_
_publ_author_name
'Gulay, L.D.'
'Daszkiewicz, M.'
'Shemet, V.Ya.'
_publ_section_title
;
 Crystal structure of ∼ RCu3S3 and ∼ RCuTe2 (R=Gd--Lu) compounds
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              142
_journal_page_last               148
_journal_paper_doi               10.1016/j.jssc.2011.12.004
_journal_volume                  186
_journal_year                    2012
_chemical_formula_moiety         'Cu Dy Te2'
_chemical_formula_sum            'Cu Dy Te2'
_chemical_formula_weight         481.24
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            8
_cell_length_a                   8.6190(12)
_cell_length_b                   8.6190(12)
_cell_length_c                   13.857(3)
_cell_measurement_reflns_used    448
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.10
_cell_volume                     891.5(3)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2, 33.133pixel/mm'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'KUMA KM-4 with area CCD detector'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1062
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9410
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.10
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    34.011
_exptl_absorpt_correction_T_max  0.333
_exptl_absorpt_correction_T_min  0.062
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction, 2009)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         5.200
_refine_diff_density_min         -5.503
_refine_diff_density_rms         0.567
_refine_ls_extinction_coef       0.00028(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0658P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2166
_reflns_number_gt                448
_reflns_number_total             824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-186-142.CIF
_cod_data_source_block           dy
_cod_database_code               1563048
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.0000 0.0000 0.26007(16) 0.0267(6) Uani 1 6 d S . .
Dy2 Dy 0.50311(6) 0.49689(6) 0.24616(7) 0.0122(5) Uani 1 2 d S . .
Te1 Te 0.3333 0.6667 0.12151(16) 0.0140(7) Uani 1 6 d S . .
Te2 Te 0.17138(8) 0.34276(17) 0.37975(10) 0.0129(5) Uani 1 2 d S . .
Te3 Te 0.32416(17) 0.16208(8) 0.11876(10) 0.0134(5) Uani 1 2 d S . .
Te4 Te 0.6667 0.3333 0.38260(17) 0.0146(7) Uani 1 6 d S . .
Cu1 Cu 0.3333 0.6667 0.9293(3) 0.0208(12) Uani 1 6 d S . .
Cu2 Cu 0.6682(4) 0.8341(2) -0.4299(3) 0.0186(10) Uani 0.72 2 d SP . .
Cu3 Cu 0.3384(17) 0.1692(8) -0.0705(8) 0.044(3) Uani 0.28 2 d SP . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Te2 Dy1 Te2 93.22(6) . 3
Te2 Dy1 Te2 93.22(6) . 2
Te2 Dy1 Te2 93.22(6) 3 2
Te2 Dy1 Te3 173.97(8) . 3
Te2 Dy1 Te3 90.92(3) 3 3
Te2 Dy1 Te3 90.92(3) 2 3
Te2 Dy1 Te3 90.92(3) . 2
Te2 Dy1 Te3 173.97(8) 3 2
Te2 Dy1 Te3 90.92(3) 2 2
Te3 Dy1 Te3 84.63(6) 3 2
Te2 Dy1 Te3 90.92(3) . .
Te2 Dy1 Te3 90.92(3) 3 .
Te2 Dy1 Te3 173.97(8) 2 .
Te3 Dy1 Te3 84.63(6) 3 .
Te3 Dy1 Te3 84.63(6) 2 .
Te2 Dy1 Cu2 47.25(3) . 7_665
Te2 Dy1 Cu2 47.25(3) 3 7_665
Te2 Dy1 Cu2 103.51(9) 2 7_665
Te3 Dy1 Cu2 135.65(2) 3 7_665
Te3 Dy1 Cu2 135.65(2) 2 7_665
Te3 Dy1 Cu2 82.52(7) . 7_665
Te2 Dy1 Cu2 47.25(3) . 8_455
Te2 Dy1 Cu2 103.51(9) 3 8_455
Te2 Dy1 Cu2 47.25(3) 2 8_455
Te3 Dy1 Cu2 135.65(2) 3 8_455
Te3 Dy1 Cu2 82.52(7) 2 8_455
Te3 Dy1 Cu2 135.65(2) . 8_455
Cu2 Dy1 Cu2 77.77(10) 7_665 8_455
Te2 Dy1 Cu2 103.51(9) . 9_545
Te2 Dy1 Cu2 47.25(3) 3 9_545
Te2 Dy1 Cu2 47.25(3) 2 9_545
Te3 Dy1 Cu2 82.52(7) 3 9_545
Te3 Dy1 Cu2 135.65(2) 2 9_545
Te3 Dy1 Cu2 135.65(2) . 9_545
Cu2 Dy1 Cu2 77.77(10) 7_665 9_545
Cu2 Dy1 Cu2 77.77(10) 8_455 9_545
Te3 Dy2 Te3 92.64(6) . 3_665
Te3 Dy2 Te1 89.39(4) . .
Te3 Dy2 Te1 89.39(4) 3_665 .
Te3 Dy2 Te4 93.01(4) . .
Te3 Dy2 Te4 93.01(4) 3_665 .
Te1 Dy2 Te4 176.52(7) . .
Te3 Dy2 Te2 175.96(5) . 2_665
Te3 Dy2 Te2 91.06(3) 3_665 2_665
Te1 Dy2 Te2 89.02(4) . 2_665
Te4 Dy2 Te2 88.42(4) . 2_665
Te3 Dy2 Te2 91.06(3) . .
Te3 Dy2 Te2 175.96(5) 3_665 .
Te1 Dy2 Te2 89.02(4) . .
Te4 Dy2 Te2 88.42(4) . .
Te2 Dy2 Te2 85.20(6) 2_665 .
Te3 Dy2 Cu1 47.45(3) . 7_666
Te3 Dy2 Cu1 47.45(3) 3_665 7_666
Te1 Dy2 Cu1 100.85(7) . 7_666
Te4 Dy2 Cu1 82.63(7) . 7_666
Te2 Dy2 Cu1 136.55(3) 2_665 7_666
Te2 Dy2 Cu1 136.55(3) . 7_666
Te3 Dy2 Cu3 100.40(17) . 7_665
Te3 Dy2 Cu3 45.53(17) 3_665 7_665
Te1 Dy2 Cu3 45.3(2) . 7_665
Te4 Dy2 Cu3 136.4(2) . 7_665
Te2 Dy2 Cu3 81.06(16) 2_665 7_665
Te2 Dy2 Cu3 132.01(16) . 7_665
Cu1 Dy2 Cu3 76.91(12) 7_666 7_665
Te3 Dy2 Cu3 45.53(17) . 9
Te3 Dy2 Cu3 100.40(17) 3_665 9
Te1 Dy2 Cu3 45.3(2) . 9
Te4 Dy2 Cu3 136.4(2) . 9
Te2 Dy2 Cu3 132.01(16) 2_665 9
Te2 Dy2 Cu3 81.06(16) . 9
Cu1 Dy2 Cu3 76.91(12) 7_666 9
Cu3 Dy2 Cu3 75.0(4) 7_665 9
Cu3 Te1 Cu3 112.6(2) 8_565 9
Cu3 Te1 Cu3 112.6(2) 8_565 7_665
Cu3 Te1 Cu3 112.6(2) 9 7_665
Cu3 Te1 Cu1 73.9(3) 8_565 1_554
Cu3 Te1 Cu1 73.9(3) 9 1_554
Cu3 Te1 Cu1 73.9(3) 7_665 1_554
Cu3 Te1 Dy2 76.05(18) 8_565 2_665
Cu3 Te1 Dy2 161.8(3) 9 2_665
Cu3 Te1 Dy2 76.05(18) 7_665 2_665
Cu1 Te1 Dy2 124.27(4) 1_554 2_665
Cu3 Te1 Dy2 76.05(18) 8_565 3_565
Cu3 Te1 Dy2 76.05(18) 9 3_565
Cu3 Te1 Dy2 161.8(3) 7_665 3_565
Cu1 Te1 Dy2 124.27(4) 1_554 3_565
Dy2 Te1 Dy2 91.39(6) 2_665 3_565
Cu3 Te1 Dy2 161.8(3) 8_565 .
Cu3 Te1 Dy2 76.05(18) 9 .
Cu3 Te1 Dy2 76.05(18) 7_665 .
Cu1 Te1 Dy2 124.27(4) 1_554 .
Dy2 Te1 Dy2 91.39(6) 2_665 .
Dy2 Te1 Dy2 91.39(6) 3_565 .
Cu2 Te2 Cu2 110.35(15) 8_455 7_665
Cu2 Te2 Cu2 73.64(10) 8_455 3_566
Cu2 Te2 Cu2 73.64(10) 7_665 3_566
Cu2 Te2 Dy1 73.78(8) 8_455 .
Cu2 Te2 Dy1 73.78(8) 7_665 .
Cu2 Te2 Dy1 121.17(9) 3_566 .
Cu2 Te2 Dy2 76.39(8) 8_455 3_565
Cu2 Te2 Dy2 158.38(9) 7_665 3_565
Cu2 Te2 Dy2 127.57(5) 3_566 3_565
Dy1 Te2 Dy2 89.23(4) . 3_565
Cu2 Te2 Dy2 158.38(9) 8_455 .
Cu2 Te2 Dy2 76.39(8) 7_665 .
Cu2 Te2 Dy2 127.57(5) 3_566 .
Dy1 Te2 Dy2 89.23(4) . .
Dy2 Te2 Dy2 90.40(5) 3_565 .
Cu3 Te3 Cu3 117.2(5) 8 9
Cu3 Te3 Cu3 76.0(3) 8 .
Cu3 Te3 Cu3 76.0(3) 9 .
Cu3 Te3 Cu1 111.8(2) 8 7_666
Cu3 Te3 Cu1 111.8(2) 9 7_666
Cu3 Te3 Cu1 73.1(3) . 7_666
Cu3 Te3 Dy2 159.5(2) 8 .
Cu3 Te3 Dy2 76.0(2) 9 .
Cu3 Te3 Dy2 123.96(16) . .
Cu1 Te3 Dy2 73.92(8) 7_666 .
Cu3 Te3 Dy2 76.0(2) 8 2_655
Cu3 Te3 Dy2 159.5(2) 9 2_655
Cu3 Te3 Dy2 123.96(16) . 2_655
Cu1 Te3 Dy2 73.92(8) 7_666 2_655
Dy2 Te3 Dy2 87.38(5) . 2_655
Cu3 Te3 Dy1 79.2(2) 8 .
Cu3 Te3 Dy1 79.2(2) 9 .
Cu3 Te3 Dy1 131.3(3) . .
Cu1 Te3 Dy1 155.61(12) 7_666 .
Dy2 Te3 Dy1 88.65(4) . .
Dy2 Te3 Dy1 88.65(4) 2_655 .
Cu2 Te4 Cu2 113.79(8) 8 9_655
Cu2 Te4 Cu2 113.79(8) 8 7_665
Cu2 Te4 Cu2 113.79(8) 9_655 7_665
Cu2 Te4 Dy2 76.88(6) 8 2_655
Cu2 Te4 Dy2 156.94(12) 9_655 2_655
Cu2 Te4 Dy2 76.88(6) 7_665 2_655
Cu2 Te4 Dy2 76.88(6) 8 3_665
Cu2 Te4 Dy2 76.88(6) 9_655 3_665
Cu2 Te4 Dy2 156.94(12) 7_665 3_665
Dy2 Te4 Dy2 86.43(6) 2_655 3_665
Cu2 Te4 Dy2 156.94(12) 8 .
Cu2 Te4 Dy2 76.88(6) 9_655 .
Cu2 Te4 Dy2 76.88(6) 7_665 .
Dy2 Te4 Dy2 86.43(6) 2_655 .
Dy2 Te4 Dy2 86.43(6) 3_665 .
Te3 Cu1 Te3 113.87(8) 8_566 9_556
Te3 Cu1 Te3 113.87(8) 8_566 7_666
Te3 Cu1 Te3 113.87(8) 9_556 7_666
Te3 Cu1 Te1 104.60(10) 8_566 1_556
Te3 Cu1 Te1 104.60(10) 9_556 1_556
Te3 Cu1 Te1 104.60(10) 7_666 1_556
Te3 Cu1 Dy2 58.62(6) 8_566 9_556
Te3 Cu1 Dy2 58.62(6) 9_556 9_556
Te3 Cu1 Dy2 120.53(16) 7_666 9_556
Te1 Cu1 Dy2 134.88(6) 1_556 9_556
Te3 Cu1 Dy2 58.62(6) 8_566 8_566
Te3 Cu1 Dy2 120.53(16) 9_556 8_566
Te3 Cu1 Dy2 58.62(6) 7_666 8_566
Te1 Cu1 Dy2 134.88(6) 1_556 8_566
Dy2 Cu1 Dy2 75.72(9) 9_556 8_566
Te3 Cu1 Dy2 120.53(16) 8_566 7_666
Te3 Cu1 Dy2 58.62(6) 9_556 7_666
Te3 Cu1 Dy2 58.62(6) 7_666 7_666
Te1 Cu1 Dy2 134.88(6) 1_556 7_666
Dy2 Cu1 Dy2 75.72(9) 9_556 7_666
Dy2 Cu1 Dy2 75.72(9) 8_566 7_666
Te4 Cu2 Te2 112.07(9) 7_665 9_665
Te4 Cu2 Te2 112.07(9) 7_665 7_665
Te2 Cu2 Te2 116.00(14) 9_665 7_665
Te4 Cu2 Te2 102.92(13) 7_665 2_664
Te2 Cu2 Te2 106.27(10) 9_665 2_664
Te2 Cu2 Te2 106.27(10) 7_665 2_664
Te4 Cu2 Dy1 121.76(14) 7_665 7_665
Te2 Cu2 Dy1 58.97(7) 9_665 7_665
Te2 Cu2 Dy1 58.97(7) 7_665 7_665
Te2 Cu2 Dy1 135.32(13) 2_664 7_665
Te1 Cu3 Te3 114.9(3) 7_665 9
Te1 Cu3 Te3 114.9(3) 7_665 8
Te3 Cu3 Te3 109.7(5) 9 8
Te1 Cu3 Te3 108.4(5) 7_665 .
Te3 Cu3 Te3 103.9(3) 9 .
Te3 Cu3 Te3 103.9(3) 8 .
Te1 Cu3 Dy2 58.68(18) 7_665 7_665
Te3 Cu3 Dy2 58.48(14) 9 7_665
Te3 Cu3 Dy2 120.5(4) 8 7_665
Te3 Cu3 Dy2 135.4(2) . 7_665
Te1 Cu3 Dy2 58.68(18) 7_665 8
Te3 Cu3 Dy2 120.5(4) 9 8
Te3 Cu3 Dy2 58.48(14) 8 8
Te3 Cu3 Dy2 135.4(2) . 8
Dy2 Cu3 Dy2 78.1(2) 7_665 8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 Te2 3.0489(17) .
Dy1 Te2 3.0489(17) 3
Dy1 Te2 3.0489(17) 2
Dy1 Te3 3.1127(18) 3
Dy1 Te3 3.1127(18) 2
Dy1 Te3 3.1127(18) .
Dy1 Cu2 3.416(4) 7_665
Dy1 Cu2 3.416(4) 8_455
Dy1 Cu2 3.416(4) 9_545
Dy2 Te3 3.0614(12) .
Dy2 Te3 3.0614(12) 3_665
Dy2 Te1 3.0671(16) .
Dy2 Te4 3.0881(17) .
Dy2 Te2 3.0933(12) 2_665
Dy2 Te2 3.0933(12) .
Dy2 Cu1 3.446(4) 7_666
Dy2 Cu3 3.484(8) 7_665
Dy2 Cu3 3.484(8) 9
Te1 Cu3 2.550(12) 8_565
Te1 Cu3 2.550(12) 9
Te1 Cu3 2.550(12) 7_665
Te1 Cu1 2.664(5) 1_554
Te1 Dy2 3.0671(16) 2_665
Te1 Dy2 3.0671(16) 3_565
Te2 Cu2 2.6127(19) 8_455
Te2 Cu2 2.6127(19) 7_665
Te2 Cu2 2.639(4) 3_566
Te2 Dy2 3.0933(12) 3_565
Te3 Cu3 2.563(8) 8
Te3 Cu3 2.563(8) 9
Te3 Cu3 2.625(11) .
Te3 Cu1 2.6418(18) 7_666
Te3 Dy2 3.0614(12) 2_655
Te4 Cu2 2.584(3) 8
Te4 Cu2 2.584(3) 9_655
Te4 Cu2 2.584(3) 7_665
Te4 Dy2 3.0881(17) 2_655
Te4 Dy2 3.0881(17) 3_665
Cu1 Te3 2.6418(18) 8_566
Cu1 Te3 2.6418(18) 9_556
Cu1 Te3 2.6418(18) 7_666
Cu1 Te1 2.664(5) 1_556
Cu1 Dy2 3.446(4) 9_556
Cu1 Dy2 3.446(4) 8_566
Cu1 Dy2 3.446(4) 7_666
Cu2 Te4 2.584(3) 7_665
Cu2 Te2 2.6127(19) 9_665
Cu2 Te2 2.6127(19) 7_665
Cu2 Te2 2.639(4) 2_664
Cu2 Dy1 3.416(4) 7_665
Cu3 Te1 2.550(12) 7_665
Cu3 Te3 2.563(8) 9
Cu3 Te3 2.563(8) 8
Cu3 Dy2 3.484(8) 7_665
Cu3 Dy2 3.484(8) 8
